4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid

C17H14ClN3O2 — CID 25219429

IUPAC4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2)c(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O2/c1-10-15(11-2-6-13(18)7-3-11)16(19)21(20-10)14-8-4-12(5-9-14)17(22)23/h2-9H,19H2,1H3,(H,22,23)
InChIKeyPASSNPIQQZUGDM-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.78
Rot. Bonds3

About 4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid

4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid (PubChem CID 25219429) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid
PubChem CID25219429
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2)c(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O2/c1-10-15(11-2-6-13(18)7-3-11)16(19)21(20-10)14-8-4-12(5-9-14)17(22)23/h2-9H,19H2,1H3,(H,22,23)
InChIKeyPASSNPIQQZUGDM-UHFFFAOYSA-N
XLogP3.78
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid (CID 25219429) is 4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid is Cc1nn(-c2ccc(C(=O)O)cc2)c(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid?
The InChIKey is PASSNPIQQZUGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-10-15(11-2-6-13(18)7-3-11)16(19)21(20-10)14-8-4-12(5-9-14)17(22)23/h2-9H,19H2,1H3,(H,22,23).
What are the key properties of 4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid?
4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid has a molecular weight of 327.77 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 25219429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).